BioLiP

PDB

BioLiP

PDB CCD ID:

Z9H

Number of entries in BioLiP:

Chemical formula:

C8 H16 O12 S2

InChI:

InChI=1S/C8H16O12S2/c1-16-5-4(3-18-21(10,11)12)19-8(9)7(6(5)17-2)20-22(13,14)15/h4-9H,3H2,1-2H3,(H,10,11,12)(H,13,14,15)/t4-,5-,6+,7-,8+/m1/s1

InChIKey:

KXJTXUUGBKCQJT-CBQIKETKSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CO[CH]1[CH](CO[S](O)(=O)=O)O[CH](O)[CH](O[S](O)(=O)=O)[CH]1OC
CACTVS 3.370	CO[C@@H]1[C@@H](CO[S](O)(=O)=O)O[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1OC
OpenEye OEToolkits 1.7.6	CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OS(=O)(=O)O)O)COS(=O)(=O)O
ACDLabs 12.01	O=S(=O)(O)OCC1OC(O)C(OS(=O)(=O)O)C(OC)C1OC
OpenEye OEToolkits 1.7.6	COC1C(OC(C(C1OC)OS(=O)(=O)O)O)COS(=O)(=O)O

Name:

3,4-di-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranose

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).